ChemSpider 2D Image | Resveratrol-4'-O-Glucuronide | C20H20O9

Resveratrol-4'-O-Glucuronide

  • Molecular FormulaC20H20O9
  • Average mass404.367 Da
  • Monoisotopic mass404.110718 Da
  • ChemSpider ID4437759

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

387372-20-5 [RN]
38963-95-0 [RN]
4-[(E)-2-(3,5-Dihydroxyphenyl)vinyl]phenyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
4-[(E)-2-(3,5-Dihydroxyphenyl)vinyl]phenyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de 4-[(E)-2-(3,5-dihydroxyphényl)vinyl]phényle [French] [ACD/IUPAC Name]
Resveratrol-4'-O-Glucuronide
trans-Resveratrol-4'-O-D-Glucuronide
β-D-Glucopyranosiduronic acid, 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl [ACD/Index Name]
(2S,3S,4S,5R,6S)-6-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3S,4S,5R,6S)-6-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS223894 [DBID]
AIDS-223894 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 750.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.8±3.0 kJ/mol
Flash Point: 268.8±26.4 °C
Index of Refraction: 1.760
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.63
ACD/LogD (pH 5.5): -2.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 157 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 98.5±3.0 dyne/cm
Molar Volume: 250.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-019  (Modified Grain method)
    Subcooled liquid VP: 2.48E-016 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2386
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.318E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -25.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1201
   Biowin2 (Non-Linear Model)     :   0.8698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1960  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1850  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6310
   Biowin6 (MITI Non-Linear Model):   0.0719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8856
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.31E-014 Pa (2.48E-016 mm Hg)
  Log Koa (Koawin est  ): 27.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E+007 
       Octanol/air (Koa) model:  3.37E+014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.0881 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 315.6881 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.996 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.395 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.06
      Log Koc:  1.232 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.798E+024  hours   (1.582E+023 days)
    Half-Life from Model Lake : 4.143E+025  hours   (1.726E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.85e-011       0.603        1000       
   Water     32.3            360          1000       
   Soil      67.7            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 627 hr

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